10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C21H33N3O3S — CID 46016138

IUPAC10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(C)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)CC(O)COC(C)(C)C
InChIInChI=1S/C21H33N3O3S/c1-13(2)9-24(10-14(25)12-27-21(3,4)5)11-17-22-19(26)18-15-7-6-8-16(15)28-20(18)23-17/h13-14,25H,6-12H2,1-5H3,(H,22,23,26)
InChIKeyLGGTVMKOQMOIGS-UHFFFAOYSA-N
MW407.58 g/mol
LogP3.11
Rot. Bonds8

About 10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 46016138) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID46016138
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(C)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)CC(O)COC(C)(C)C
InChIInChI=1S/C21H33N3O3S/c1-13(2)9-24(10-14(25)12-27-21(3,4)5)11-17-22-19(26)18-15-7-6-8-16(15)28-20(18)23-17/h13-14,25H,6-12H2,1-5H3,(H,22,23,26)
InChIKeyLGGTVMKOQMOIGS-UHFFFAOYSA-N
XLogP3.11
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

2-[[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182445
[2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate
CID 46015820
10-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183613
10-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183580
2-[[ethyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016312
2-[[(2-hydroxy-3-propan-2-yloxypropyl)-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016113
10-[[(3-ethoxy-2-hydroxypropyl)-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016185
2-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183401
2-[[ethyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46018051
5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 42843907
2-[[[(2R)-2-hydroxy-3-methoxypropyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183662
2-[[2-hydroxybutyl(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42839066

Frequently Asked Questions

What is the IUPAC name of 10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 46016138) is 10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CC(C)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)CC(O)COC(C)(C)C.
What is the InChIKey of 10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is LGGTVMKOQMOIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-13(2)9-24(10-14(25)12-27-21(3,4)5)11-17-22-19(26)18-15-7-6-8-16(15)28-20(18)23-17/h13-14,25H,6-12H2,1-5H3,(H,22,23,26).
What are the key properties of 10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 407.58 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 46016138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).